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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

α-Fe2O3/SnO2 heterostructure composites: A high stability anode for lithium-ion battery

Highlights: • α-Fe{sub 2}O{sub 3}/SnO{sub 2} composites decorated with SnO{sub 2} nanocrystals were successfully synthesized. • The composites show high stability lithium storage performance as anode material. • The SnO{sub 2} layer serves as an inactive matrix for Fe{sub 2}O{sub 3} particles to avoid agglomeration and keep structural integrity. - Abstract: α-Fe{sub 2}O{sub 3} microoval structure decorated with SnO{sub 2} nanocrystals are fabricated by hydro-thermal process. The composite heterostructure has a uniform size of 310 nm in length and 110 nm in width, and SnO{sub 2} shell thickness is ∼10 nm. The SnO{sub 2} shell acts as a conductive layer to offer fast pathways for transport of electrons and ions. What is more, the SnO{sub 2} layer serves as an inactive matrix for α-Fe{sub 2}O{sub 3} particles, avoiding agglomeration and keeping structural integrity. Benefiting from the smart design, the hierarchical α-Fe{sub 2}O{sub 3}/SnO{sub 2} composite as anode exhibits a higher specific capacity and a better rate performance than those of pristine α-Fe{sub 2}O{sub 3} structures. The stability electrochemical performance of the hierarchical composite can be put down to the core-shell architecture, which improves the conductivity and stability of the electrodes. The heterostructure design in our work provides a possible approach to synthesis high stability materials for electrochemical energy storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Rheology and dynamics of a solvent segregation driven gel (SeedGel)

Bicontinuous structures promise applications in a broad range of research fields, such as energy storage, membrane science, and biomaterials. Kinetically arrested spinodal decomposition is found responsible for stabilizing such structures in different types of materials. A recently developed solvent segregation driven gel (SeedGel) is demonstrated to realize bicontinuous channels thermoreversibly with tunable domain sizes by trapping nanoparticles in a particle domain. As the mechanical properties of SeedGel are very important for its future applications, a model system is characterized by temperature-dependent rheology. The storage modulus shows excellent thermo-reproducibility and interesting temperature dependence with the maximum storage modulus observed at an intermediate temperature range (around 28 °C). SANS measurements are conducted at different temperatures to identify the macroscopic solvent phase separation during the gelation transition, and solvent exchange between solvent and particle domains that is responsible for this behavior. Further, the long-time dynamics of the gel is further studied by X-ray Photon Correlation Spectroscopy (XPCS). The results indicate that particles in the particle domain are in a glassy state and their long-time dynamics are strongly correlated with the temperature dependence of the storage modulus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Promotional Effect of ZnO and ZrO 2 in K-Doped Fe Catalysts for CO 2 Hydrogenation to Light Olefins

Promoters play a critical role in tuning the activity and selectivity of Fe catalysts in CO 2 hydrogenation to produce light olefins, which are key building blocks in the petrochemical industry. Herein, by a combined experimental and theoretical approach, we show that high and stable performance of Fe catalysts could be achieved by taking advantage of the promotional effect of both Zn and Zr. Structural characterization indicates that ZnO could improve the dispersion and reducibility of Fe oxides and facilitate the formation of active Fe carbide species, whereas ZrO 2 could stabilize the structure and catalytic performance, especially the selectivity of hydrocarbon products. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments suggest that carbonate, bicarbonate, formate, and methoxy are essential intermediates in the CO 2 hydrogenation to hydrocarbon products, including paraffins and olefins. The conversion kinetics of each intermediate species are dependent on the type of promoters as well as the phase structure of the active Fe species. DFT calculations revealed a strong correlation between the formation energy of surface oxygen vacancies and that of Fe carbide species in promoted Fe oxides, in accordance with experimental results. Moreover, the calculated energy profiles of CO 2 hydrogenation over different catalysts indicate that Zn could promote the activation of CO 2 and its transformation to the oxygenate intermediates, while Zr could facilitate the conversion of oxygenates to hydrocarbon precursors. Finally, the discrepancies in the evolution trend of various intermediate species on promoted Fe catalysts in the transient DRIFTS experiments can be rationalized by the differences in energy barriers of elementary or rate limiting steps.

CO2 conversion↗
DOE OSTI2021

Observation of Defect-Assisted Magnetic Vortex Core Reversal at Ultralow Critical Velocity

The stability of structures with nontrivial topology is a subject of great interest, both from fundamental and technological perspectives. The topology of a magnetic vortex, for example, results in high stability of the vortex core polarity, which is attractive for applications. This high stability, however, greatly impedes the required deterministic polarity switching, which is typically only achieved with large magnetic fields or strong dynamic driving. Here, we show that the interaction between the vortex core and manufactured nanoscale defects in the magnetic material lowers the required driving strength for core polarity reversal by more than an order of magnitude. We excite vortex dynamics in thin permalloy disks, and map the twodimensional (2D) vortex core trajectory using 3D time-resolved Kerr microscopy. In pristine samples, we observe normal gyrotropic motion of the vortex core. After laser-induced generation of defects, however, we observe repeated vortex core reversal at much-reduced driving strength. Micromagnetic simulations reveal how local reduction of exchange coupling and saturation magnetization can create vortex core reversal sites for deterministic vortex core switching.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Polymer–inorganic solid–electrolyte interphase for stable lithium metal batteries under lean electrolyte conditions

The solid-electrolyte interphase (SEI) is pivotal in stabilizing lithium metal anodes for rechargeable batteries. However, the SEI is constantly reforming and consuming electrolyte with cycling. The rational design of a stable SEI is plagued by the failure to control its structure and stability. In this article, we report a molecular-level SEI design using a reactive polymer composite, which effectively suppresses electrolyte consumption in the formation and maintenance of the SEI. The SEI layer consists of a polymeric lithium salt, lithium fluoride nanoparticles, and graphene oxide sheets, as evidenced by cryo-TEM, AFM, and surface-sensitive spectroscopies. This structure is different from that of a conventional electrolyte-derived SEI and has excellent passivation properties, homogeneity, and mechanical strength. The use of the polymer-inorganic SEI enables high-efficiency Li deposition and stable cycling of 4V Li|LiNi 0.5 Co 0.2 Mn 0.3 O 2 cells under lean electrolyte, limited Li excess, and high capacity conditions. The same approach was also applied to design stable SEI layers for sodium and zinc anodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Exploring the role of 𝑑* hexaquarks on quark deconfinement and hybrid stars

We investigate the impact of the d*( 2380) hexaquark on the equation of state (EOS) of dense matter within hybrid stars (HSs) using the chiral mean-field model (CMF). The hexaquark is included as a new degree of freedom in the hadronic phase, and its influence on the deconfinement transition to quark matter is explored. We reparametrize the CMF model to ensure compatibility with recent astrophysical constraints, including the observation of massive pulsars and gravitational wave events. Our results show that the presence of d* significantly modifies the EOS, leading to a softening at high densities and a consequent reduction in the predicted maximum stellar masses. Furthermore, we examine the possibility of a first-order deconfinement phase transition within the context of the extended stability branch of slow stable HSs (SSHSs). We find that the presence of hexaquarks can delay the deconfinement phase transition and reduce the associated energy density gap, affecting the structure and stability of HSs. Our results suggest that, as the hexaquark appearance tends to destabilize stellar configurations, fine-tuning of model parameters is required to obtain both the presence of hexaquarks and quark deconfinement in these systems. In this scenario, the SSHS branch plays a crucial role in obtaining HSs with hexaquarks that satisfy current astrophysical constraints. Our work provides new insights into the role of exotic particles like d* in dense matter and the complex interplay between hadronic and quark degrees of freedom inside compact stellar objects.

Nuclear astrophysics↗
DOE OSTI2021

Designing Sequence-Defined Peptoids for Biomimetic Control over Inorganic Crystallization

Crystallization defines what the world is all about, ranging from biomineralization in living organisms to various materials in our lives. During these processes, biomineralization set a superexcellent example of the additive-controlled crystallization. However, the high complexity and low stability of peptides and proteins preclude their wide applications in controlling inorganic crystallization beyond the biological systems. Peptoids are one type of sequence-defined biomimetic polymers with a simple structure, high stability, protein-like molecular recognition, and distinctive self-assembly properties. They provide a promising alternative to mimic peptides and proteins for controlling inorganic crystallization and extend its application to predictive materials synthesis. In this review article, we extract the main concepts of peptoid engineering and highlight the recent advances in peptoid-controlled inorganic crystallization. Our focus is to understand the principles of sequence engineering that lead to the predictable physiochemical properties of these substances, which will give insights into other inorganic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational prediction of ferromagnetic 𝐴⁢𝑇 6 ⁢𝑋 6 kagome compounds

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome 𝐴⁢𝑇 6⁢ 𝑋 6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogs exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of noncollinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic structure analysis further reveals that predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Altogether, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magnetotransport phenomena.

Density functional calculations↗
NASA NTRS2010

Interaction Between the Celestial and the Terrestrial Reference Frames

Effects of International Celestial Reference Frame (ICRF2) on the Terrestrial Reference Frames (TRF), CRF and EOP's, The ICRF2 became official on Jan. 1, 2010. It includes positions of 3414 compact radio astronomical sources observed with VLBI, a fivefold increase from the first ICRF. Numerous new VLBI models were used and the most unstable sources were treated as arc parameters to avoid distortions of the frame. The ICRF2 has a noise floor of 40 micro-arc-seconds and an axis stability of 10 micro-arc-seconds. It was aligned with the ICRS using 138 stable sources common to ICRF2 and ICRF-Ext2. Maintenance of ICRF2 is to be made using 295 defining sources chosen for their historical positional stability, minimal source structure, and sky distribution. Their stability and their more uniform sky distribution eliminate the two largest weaknesses of ICRF I. The switchover to ICRF2 has some small effects on the TRF, CRF and Earth Orientation Parameters (EOP). A CRF based on ICRF2 shows a relative rotation of 40 micro-arc-seconds, mostly about the Y-axis. Small shifts are also seen in the EOP's, the largest being 11 micro-arc-seconds in X-pole. Some small but insignificant differences are also seen in the TRF. These results will be presented and discussed.

Gordon, David↗
NASA NTRS2016

Testing and Characterization of a Prototype Telescope for the Evolved Laser Interferometer Space Antenna (eLISA)

We describe our efforts to fabricate, test and characterize a prototype telescope for the eLISA mission. Much of our work has centered on the modeling and measurement of scattered light performance. This work also builds on a previous demonstration of a high dimensional stability metering structure using particular choices of materials and interfaces. We will discuss ongoing plans to merge these two separate demonstrations into a single telescope design demonstrating both stray light and dimensional stability requirements simultaneously.

gravitational waves↗
NASA NTRS1938

Tables of stiffness and carry-over factor for structural members under axial load

Tables of stiffness and carry-over factor are presented for members in which the cross section and axial load do not vary along the length of the member. These tables are of use in solving problems in the stability of structural members under axial load as well as in application of the Cross method of moment distribution when the effects of axial load in the members are considered. The interval between successive values of the argument is small enough to make interpolation unnecessary in engineering calculations.

Lundquist, Eugene E↗
DOE OSTI2023

Structure of LARP7 Protein p65–telomerase RNA Complex in Telomerase Revealed by Cryo-EM and NMR

La-related protein 7 (LARP7) are a family of RNA chaperones that protect the 3'-end of RNA and are components of specific ribonucleoprotein complexes (RNP). Here, in Tetrahymena thermophila telomerase, LARP7 protein p65 together with telomerase reverse transcriptase (TERT) and telomerase RNA (TER) form the core RNP. p65 has four known domains—N-terminal domain (NTD), La motif (LaM), RNA recognition motif 1 (RRM1), and C-terminal xRRM2. To date, only the xRRM2 and LaM and their interactions with TER have been structurally characterized. Conformational dynamics leading to low resolution in cryo-EM density maps have limited our understanding of how full-length p65 specifically recognizes and remodels TER for telomerase assembly. Here, we combined focused classification of Tetrahymena telomerase cryo-EM maps with NMR spectroscopy to determine the structure of p65–TER. Three previously unknown helices are identified, one in the otherwise intrinsically disordered NTD that binds the La module, one that extends RRM1, and another preceding xRRM2, that stabilize p65–TER interactions. The extended La module (αN, LaM and RRM1) interacts with the four 3' terminal U nucleotides, while LaM and αN additionally interact with TER pseudoknot, and LaM with stem 1 and 5' end. Our results reveal the extensive p65–TER interactions that promote TER 3'-end protection, TER folding, and core RNP assembly and stabilization. The structure of full-length p65 with TER also sheds light on the biological roles of genuine La and LARP7 proteins as RNA chaperones and core RNP components.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Thermally induced structural competitiveness and metastability of body-centered-cubic iron under nonequilibrium conditions

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth’s inner core (IC) remains a topic of ongoing theoretical and experimental debate. Motivated by a series of studies attempting to understand the state of the IC and resulting in contradictory findings, we aim to explore the physical factors that may contribute to this confusion in a broader context. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes of BCC iron at elevated electron temperatures (>1–1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, at pressure-temperature conditions relevant to the IC, we can expect substantial coexistence of FCC and HCP iron due to their similar free energies and low transition barrier (∼0.2 eV/atom), and the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. In conclusion, these findings provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Vapor-phase self-assembly for generating thermally stable single-atom catalysts

Preparation of thermally stable metal single-atom catalysts (SACs) is a challenge in heterogeneous catalysis, especially on conventional supports that provide a weak metal-support interaction. In this work, we report that a modified support MgAl 2 O 4 can stabilize Pt single atoms by a mechanism of vapor-phase self-assembly in a high-temperature treatment (800°C, air). The experimental results on the formation mechanism and the structure are validated by DFT and ab initio molecular dynamics simulations. We infer that stable triangular K 3 O 3 structures help stabilize Pt single atoms at high temperatures in oxidizing conditions, exhibiting excellent reactivity for methane oxidation. The obtained Pt/K/MgAl 2 O 4 SAC presents excellent stability in methane oxidation after steam treatment at elevated temperatures, whereas the Pt/MgAl 2 O 4 nanocatalyst suffers from rapid deactivation due to Pt nanoparticle growth. Now this work paves the way for preparing thermally stable and highly active SACs using conventional high-surface-area supports, despite the weak metal-support interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural and Computational Assessment of the Influence of Wet-Chemical Post-Processing of the Al-Substituted Cubic Li 7 La 3 Zr 2 O 12

Li 7 La 3 Zr 2 O 12 (LLZO) and related compounds are considered as promising candidates for future all-solid-state Li-ion battery applications. Still, the processing of those materials into thin membranes with the right stoichiometry and crystal structure is difficult and laborious. The sensitivity of the Li-ion conductive garnets against moisture and the associated Li + /H + cation exchange makes their processing even more difficult. Formulation of suitable polymer/ceramic hybrid solid state electrolytes could be a prosperous way to reach the future large scale production of solid state Li-ion batteries. In fact, solvent mediated and/or slurry based wet-processing of the LLZO, e.g., tape-casting, could result in irreversible Li-ion loss of the pristine material due to Li + /H + cation exchange. The concomitant structural changes and loss in functionality in terms of Li-ion conductivity are the results of the above process. As such, in the present work a systematic study on the chemical stability and structural retention of Al-substituted LLZO in different solvents is reported. It was found that Li + /H + exchange in LLZO occurs upon solvent immersion, and its magnitude is dependent on the availability of –OH functional groups of the solvent molecules. As a result, a larger degree of Li + /H + exchange causes higher increase of the lattice parameter of the LLZO, determined by synchrotron diffraction analyses. The expansion of the cubic unit cell was ascertained, when Li + was replaced by H + in the host lattice, by ab initio computational studies. The application of the most common solvent as dispersion medium, i.e., high purity water, causes the most significant Li + /H + exchange and, therefore, structural change, while acetonitrile was proven to be the best suitable solvent for wet postprocessing of LLZO. Finally, computational calculations suggested that the Li + /H + exchange could result in diminished ionic, i.e., mixed Li + –H + , conductivity due to the insertion of protons with lower mobility than that of Li-ions.

36 MATERIALS SCIENCE↗